2-[(5E)-5-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C18H19NO7S2 — CID 50873273

IUPAC2-[(5E)-5-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCCOC(=O)COc1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1OCC
InChIInChI=1S/C18H19NO7S2/c1-3-24-13-7-11(5-6-12(13)26-10-16(22)25-4-2)8-14-17(23)19(9-15(20)21)18(27)28-14/h5-8H,3-4,9-10H2,1-2H3,(H,20,21)/b14-8+
InChIKeyYKGQTJVRHBETFM-RIYZIHGNSA-N
MW425.48 g/mol
LogP2.31
Rot. Bonds9

About 2-[(5E)-5-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-5-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 50873273) has the molecular formula C18H19NO7S2 and a molecular weight of 425.48 g/mol. Its IUPAC name is 2-[(5E)-5-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-5-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID50873273
Molecular FormulaC18H19NO7S2
Molecular Weight425.48 g/mol
Exact Mass425.06
IUPAC Name2-[(5E)-5-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCCOC(=O)COc1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1OCC
InChIInChI=1S/C18H19NO7S2/c1-3-24-13-7-11(5-6-12(13)26-10-16(22)25-4-2)8-14-17(23)19(9-15(20)21)18(27)28-14/h5-8H,3-4,9-10H2,1-2H3,(H,20,21)/b14-8+
InChIKeyYKGQTJVRHBETFM-RIYZIHGNSA-N
XLogP2.31
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1327381
ethyl 2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1401619
ethyl 2-[2-methoxy-4-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 50873098
2-[(5E)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 124658689
2-[2-ethoxy-4-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27421323
ethyl 6-[(5E)-5-[[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19196178
ethyl 2-[4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 50873096
ethyl 2-[4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
CID 50873229
2-[(5E)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2173938
ethyl 2-[2-methoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 50873312
2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2769999
2-[4-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
CID 27421330

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5E)-5-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 50873273) is 2-[(5E)-5-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5E)-5-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5E)-5-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CCOC(=O)COc1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1OCC.
What is the InChIKey of 2-[(5E)-5-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is YKGQTJVRHBETFM-RIYZIHGNSA-N. The full InChI is InChI=1S/C18H19NO7S2/c1-3-24-13-7-11(5-6-12(13)26-10-16(22)25-4-2)8-14-17(23)19(9-15(20)21)18(27)28-14/h5-8H,3-4,9-10H2,1-2H3,(H,20,21)/b14-8+.
What are the key properties of 2-[(5E)-5-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5E)-5-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 425.48 g/mol, XLogP of 2.31, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 50873273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).